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Manuscript title: Mechanistic Insights into the Regioselective (3+2) Cycloaddition of Unsymmetrical Cyclopropenones with Elemental Sulfur: Experimental and Computational Studies
Journal: J. Org. Chem.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Villares, Mario | |
| dc.date.accessioned | 2025-10-29T12:07:01Z | - |
| dc.date.available | 2026-01-07T12:13:45Z | - |
| dc.date.created | 2025-10-29T13:06:20.093283+01:00 | |
| dc.date.issued | 2025-10-29T13:06:20.093283+01:00 | |
| dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/3488 | - |
| dc.description.abstract | 1ts1n | |
| dc.publisher | Universitat Rovira i Virgili | |
| dc.relation | Original title: Mechanistic Insights into the Regioselective (3+2) Cycloaddition of Unsymmetrical Cyclopropenones with Elemental Sulfur: Experimental and Computational Studies DOI: 10.1021/acs.joc.5c01955 Journal: J. Org. Chem. | * |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.joc.5c01955 | * |
| dc.rights | CC BY 4.0 (c) Universitat Rovira i Virgili, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /self_act_st_cycpr/self_act_st_cycpr_opt 1ts1n | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevA.03 | |
| cml.method | RwB97XD | |
| cml.basisset | GEN | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 0 | |
| cml.energy.value | -3607.422863 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C9H6OS8 | |
| cml.calculationtype | Single point Structure | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Cycloaddition of cyclopropenones with S8 - DOI: 10.19061/iochem-bd-2-86 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.urv.es/browse/handle/100/3488
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